3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide

C20H30N2O4 — CID 10428744

IUPAC3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCC3CN(C)CCC32)cc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-22-9-8-15-13(12-22)6-5-7-16(15)21-20(23)14-10-17(24-2)19(26-4)18(11-14)25-3/h10-11,13,15-16H,5-9,12H2,1-4H3,(H,21,23)/t13?,15?,16-/m1/s1
InChIKeyQZGOPRYNEGQTLA-AVVWSFFYSA-N
MW362.47 g/mol
LogP2.56
Rot. Bonds5

About 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide

3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide (PubChem CID 10428744) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide
PubChem CID10428744
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCC3CN(C)CCC32)cc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-22-9-8-15-13(12-22)6-5-7-16(15)21-20(23)14-10-17(24-2)19(26-4)18(11-14)25-3/h10-11,13,15-16H,5-9,12H2,1-4H3,(H,21,23)/t13?,15?,16-/m1/s1
InChIKeyQZGOPRYNEGQTLA-AVVWSFFYSA-N
XLogP2.56
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,5-trimethoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620930
4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide
CID 12596837
4-methoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620928
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 119610035
3,4,5-trimethoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 99702429
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide
CID 90679027
N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide
CID 90679028
3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide
CID 7887810
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3,4,5-trimethoxybenzamide
CID 108549277
3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45205527

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide (CID 10428744) is 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide is COc1cc(C(=O)N[C@@H]2CCCC3CN(C)CCC32)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide?
The InChIKey is QZGOPRYNEGQTLA-AVVWSFFYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-22-9-8-15-13(12-22)6-5-7-16(15)21-20(23)14-10-17(24-2)19(26-4)18(11-14)25-3/h10-11,13,15-16H,5-9,12H2,1-4H3,(H,21,23)/t13?,15?,16-/m1/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide?
3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide has a molecular weight of 362.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide is sourced from PubChem (CID 10428744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).